[13-Acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate

Details

• Internal ID: dc818643-b043-47c2-9d93-0f1aaa43c844
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
• IUPAC Name: [13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C
• InChI: InChI=1S/C38H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(41)45-34-26(3)37(44)29(32-35(5,6)38(32,34)46-27(4)40)22-28(24-39)23-36(43)30(37)21-25(2)33(36)42/h21-22,26,29-30,32,34,39,43-44H,7-20,23-24H2,1-6H3
• InChI Key: DPSHFDIHUAPDMN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₈
• Molecular Weight: 644.90 g/mol
• Exact Mass: 644.42881887 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 7.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	10 nM	Potency	via Super-PRED
CHEMBL299	P17252	Protein kinase C alpha	2.5 nM	Ki	via Super-PRED
CHEMBL3045	P05771	Protein kinase C beta	1.8 nM	Ki	via Super-PRED
CHEMBL2996	Q05655	Protein kinase C delta	0.8 nM	Ki	via Super-PRED
CHEMBL3582	Q02156	Protein kinase C epsilon	0.45 nM	Ki	via Super-PRED
CHEMBL2938	P05129	Protein kinase C gamma	4.9 nM	Ki	via Super-PRED
CHEMBL3638	Q8IV61	RAS guanyl releasing protein 3	82 nM	EC50	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	15.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.97%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.34%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.87%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.04%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.99%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.84%	91.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.61%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.47%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.26%	85.94%
CHEMBL4794	Q8NER1	Vanilloid receptor	81.09%	98.97%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.68%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.43%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%

Plants that contains it

• Triadica sebifera
• Vernicia fordii

Cross-Links

• PubChem: 78169753
• LOTUS: LTS0271746
• wikiData: Q104986690